UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

37840862
37840862
48742508
48742508
48904191
48904191
48904193
48904193
48904195
48904195

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Popular Name: 1-(1H-pyrazol-4-ylsulfonyl)-4-[[(2S)-tetrahydrofuran-2-yl]methyl]piperazine 1-(1H-pyrazol-4-ylsulfonyl)-4-[[…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.17 -0.42 -11.73 1 7 0 79 300.384 4 ↓
Mid Mid (pH 6-8) -0.17 1.82 -44.7 2 7 1 80 301.392 4 ↓

Analogs

37840862
37840862
48742508
48742508
48904191
48904191
48904193
48904193
48904195
48904195

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(1H-pyrazol-4-ylsulfonyl)-4-[[(2R)-tetrahydrofuran-2-yl]methyl]piperazine 1-(1H-pyrazol-4-ylsulfonyl)-4-[[…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.17 -0.49 -11.69 1 7 0 79 300.384 4 ↓
Mid Mid (pH 6-8) -0.17 1.78 -45.06 2 7 1 80 301.392 4 ↓

Analogs

37039144
37039144
35118292
35118292
36077001
36077001

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Popular Name: 1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]-4-[[(2S)-tetrahydrofuran-2-yl]methyl]piperazine 1-[(5-methyl-1H-pyrazol-4-yl)sul…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.05 -0.19 -11.76 1 7 0 79 314.411 4 ↓
Mid Mid (pH 6-8) 0.05 2.31 -45.41 2 7 1 80 315.419 4 ↓

Analogs

37039144
37039144
35118292
35118292
36077001
36077001

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]-4-[[(2R)-tetrahydrofuran-2-yl]methyl]piperazine 1-[(5-methyl-1H-pyrazol-4-yl)sul…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.05 -0.11 -12.3 1 7 0 79 314.411 4 ↓
Mid Mid (pH 6-8) 0.05 2.09 -46.76 2 7 1 80 315.419 4 ↓

Parameters Provided:

ring.id = 508348
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 508348 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=508348&filter.purchasability=annotated

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